(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H54F3N3O9S — CID 157126884

About (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157126884) has the molecular formula C42H54F3N3O9S and a molecular weight of 836.99 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157126884
• Molecular Formula: C42H54F3N3O9S
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.37
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6cc(OC)c(F)cc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)F)[C@H](CC)C[C@@H](C)CC/C=C\[C@@H]2C3)CC1
• InChI: InChI=1S/C42H54F3N3O9S/c1-7-25-16-24(2)10-8-9-11-27-21-42(27,39(52)47-58(53,54)41(5)13-14-41)22-33(49)32-18-28(56-36-29-19-31(43)34(55-6)17-26(29)12-15-46-36)23-48(32)37(51)30(25)20-35(50)57-40(3,4)38(44)45/h9,11-12,15,17,19,24-25,27-28,30,32,38H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,47,52)/b11-9-/t24-,25+,27+,28+,30-,32-,42+/m0/s1/i5D3
• InChIKey: ZENAMKJBTOPAGN-XUMKEOIUSA-N
• XLogP: 6.69
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157126884) is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6cc(OC)c(F)cc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)F)[C@H](CC)C[C@@H](C)CC/C=C\[C@@H]2C3)CC1.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is ZENAMKJBTOPAGN-XUMKEOIUSA-N. The full InChI is InChI=1S/C42H54F3N3O9S/c1-7-25-16-24(2)10-8-9-11-27-21-42(27,39(52)47-58(53,54)41(5)13-14-41)22-33(49)32-18-28(56-36-29-19-31(43)34(55-6)17-26(29)12-15-46-36)23-48(32)37(51)30(25)20-35(50)57-40(3,4)38(44)45/h9,11-12,15,17,19,24-25,27-28,30,32,38H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,47,52)/b11-9-/t24-,25+,27+,28+,30-,32-,42+/m0/s1/i5D3.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 836.99 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).